Direct first-principles simulation of shock waves in silicon

Density functional theory calculations of thousands of atoms are performed for the direct, non-equilibrium simulation of shock waves, using the SIESTA method and implementation of DFT. We perform a simulation of an elastic shock wave in silicon. We compare simulations using the direct method with equilibrium simulations of post-shock states found such that they lie on the Hugoniot locus, and simulations performed using existing empirical potentials for silicon. System size effects are addressed using conventional empirical interatomic potentials.